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FDA-ZINC00005214

 MMsINC code: MMs01724984
Type: Neutral
Formula: C17H21N4S+
SMILES:   s1c2Nc3c(N=C(N4CC[NH+](CC4)C)c2cc1C)cccc3
InChI:   InChI=1/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,19H,7-10H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.6291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.449 g/mol  logS: -3.61921  SlogP: 2.02212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10001  Sterimol/B1: 2.01279  Sterimol/B2: 3.3246  Sterimol/B3: 3.62627
  Sterimol/B4: 11.3281  Sterimol/L: 13.6796 
 
 Surface and Volume Properties
  Accessible surface: 556.618  Positive charged surface: 402.365  Negative charged surface: 154.253  Volume: 308.375
  Hydrophobic surface: 480.222  Hydrophilic surface: 76.396
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01724985
FDA-ZINC00005214